1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 408627
• 分子式: C17H14F2N4O3
• 平均质量: 360.3148664
• 单一同位素质量: 360.10339677
• SMILES: c12c(noc2CCN(C(=O)Cc2nonc2C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)Cc1nonc1C
• InChI: InChI=1S/C17H14F2N4O3/c1-9-14(21-26-20-9)7-16(24)23-5-4-15-11(8-23)17(22-25-15)10-2-3-12(18)13(19)6-10/h2-3,6H,4-5,7-8H2,1H3
• InChIKey: LDCSJGOVCOQBTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: 3-(3,4-difluorophenyl)-5-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4961554
• LogD (pH = 7.4): 1.4961556
• Log P: 1.4961556
• 摩尔折射率: 88.1204 cm^3
• 极化性: 32.92077 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.21
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 3